N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide

C28H28N2O4 — CID 142136250

About N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide

N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide (PubChem CID 142136250) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
• PubChem CID: 142136250
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2c(C(O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1
• InChI: InChI=1S/C28H28N2O4/c1-18(31)29-22-8-5-7-21(15-22)26-24-10-2-3-11-25(24)30(27(26)28(32)33)16-20-6-4-9-23(14-20)34-17-19-12-13-19/h2-11,14-15,19,28,32-33H,12-13,16-17H2,1H3,(H,29,31)
• InChIKey: XWLYWZUQZKFHST-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 83.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?

The IUPAC name of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide (CID 142136250) is N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c(C(O)O)n(Cc3cccc(OCC4CC4)c3)c3ccccc23)c1.

What is the InChIKey of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?

The InChIKey is XWLYWZUQZKFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18(31)29-22-8-5-7-21(15-22)26-24-10-2-3-11-25(24)30(27(26)28(32)33)16-20-6-4-9-23(14-20)34-17-19-12-13-19/h2-11,14-15,19,28,32-33H,12-13,16-17H2,1H3,(H,29,31).

What are the key properties of N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide?

N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide is sourced from PubChem (CID 142136250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).